N-(1-tert-butylpyrazol-4-yl)-4-(1,3-dithian-2-yl)benzamide

C18H23N3OS2 — CID 86860524

IUPACN-(1-tert-butylpyrazol-4-yl)-4-(1,3-dithian-2-yl)benzamide
SMILESCC(C)(C)n1cc(NC(=O)c2ccc(C3SCCCS3)cc2)cn1
InChIInChI=1S/C18H23N3OS2/c1-18(2,3)21-12-15(11-19-21)20-16(22)13-5-7-14(8-6-13)17-23-9-4-10-24-17/h5-8,11-12,17H,4,9-10H2,1-3H3,(H,20,22)
InChIKeyJRMMRUSSXFUJPT-UHFFFAOYSA-N
MW361.54 g/mol
LogP4.76
Rot. Bonds3

About N-(1-tert-butylpyrazol-4-yl)-4-(1,3-dithian-2-yl)benzamide

N-(1-tert-butylpyrazol-4-yl)-4-(1,3-dithian-2-yl)benzamide (PubChem CID 86860524) has the molecular formula C18H23N3OS2 and a molecular weight of 361.54 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-4-(1,3-dithian-2-yl)benzamide.

Molecular Properties

Compound NameN-(1-tert-butylpyrazol-4-yl)-4-(1,3-dithian-2-yl)benzamide
PubChem CID86860524
Molecular FormulaC18H23N3OS2
Molecular Weight361.54 g/mol
Exact Mass361.13
IUPAC NameN-(1-tert-butylpyrazol-4-yl)-4-(1,3-dithian-2-yl)benzamide
SMILESCC(C)(C)n1cc(NC(=O)c2ccc(C3SCCCS3)cc2)cn1
InChIInChI=1S/C18H23N3OS2/c1-18(2,3)21-12-15(11-19-21)20-16(22)13-5-7-14(8-6-13)17-23-9-4-10-24-17/h5-8,11-12,17H,4,9-10H2,1-3H3,(H,20,22)
InChIKeyJRMMRUSSXFUJPT-UHFFFAOYSA-N
XLogP4.76
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.54
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-dithian-2-yl)-N-(1-methylpyrazol-3-yl)benzamide
CID 18152630
2-[4-[(4-tert-butylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696583
3-[[4-(1,3-dithian-2-yl)benzoyl]amino]-N-methylbenzamide
CID 18208547
4-(1,3-dithian-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide
CID 22830690
2-methyl-2-[4-[(4-methylbenzoyl)amino]pyrazol-1-yl]propanoic acid
CID 120696431
4-(1,3-dithiolan-2-yl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 7962066
N-(1-tert-butylpyrazol-4-yl)oxolane-2-carboxamide
CID 47463711
4-(1,3-dithiolan-2-yl)-N-(6-methoxy-3-pyridinyl)benzamide
CID 40599544
N-(1-tert-butylpyrazol-4-yl)-3-methoxy-4-methylbenzamide
CID 86860510
N-[4-(cyanomethyl)phenyl]-4-(1,3-dithian-2-yl)benzamide
CID 9261082
2-[4-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid
CID 120697282
methyl 2-[[4-(1,3-dithian-2-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate
CID 18103750

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-4-(1,3-dithian-2-yl)benzamide?
The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-4-(1,3-dithian-2-yl)benzamide (CID 86860524) is N-(1-tert-butylpyrazol-4-yl)-4-(1,3-dithian-2-yl)benzamide.
What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-4-(1,3-dithian-2-yl)benzamide?
The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-4-(1,3-dithian-2-yl)benzamide is CC(C)(C)n1cc(NC(=O)c2ccc(C3SCCCS3)cc2)cn1.
What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-4-(1,3-dithian-2-yl)benzamide?
The InChIKey is JRMMRUSSXFUJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS2/c1-18(2,3)21-12-15(11-19-21)20-16(22)13-5-7-14(8-6-13)17-23-9-4-10-24-17/h5-8,11-12,17H,4,9-10H2,1-3H3,(H,20,22).
What are the key properties of N-(1-tert-butylpyrazol-4-yl)-4-(1,3-dithian-2-yl)benzamide?
N-(1-tert-butylpyrazol-4-yl)-4-(1,3-dithian-2-yl)benzamide has a molecular weight of 361.54 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylpyrazol-4-yl)-4-(1,3-dithian-2-yl)benzamide is sourced from PubChem (CID 86860524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).